BioLiP

PDB

BioLiP

PDB CCD ID:

A1L6D

Number of entries in BioLiP:

Chemical formula:

C42 H58 O6

InChI:

InChI=1S/C42H58O6/c1-29(18-14-19-31(3)22-23-37-39(6,7)27-35(48-33(5)43)28-42(37,11)47)16-12-13-17-30(2)20-15-21-32(4)36(45)24-38(46)41(10)26-34(44)25-40(41,8)9/h12-22,24,34-35,44-45,47H,25-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,32-21+,36-24-/t23-,34-,35+,41-,42-/m0/s1

InChIKey:

LUDSIBUOXLKVSG-BDVOIICUSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(=O)O[C@@H]1CC(C)(C)[C](=[C@@]=[CH]\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C(O)=C\C(=O)[C@]2(C)C[C@@H](O)CC2(C)C)[C@@](C)(O)C1
OpenEye OEToolkits 2.0.7	CC(=CC=CC=C(C)C=CC=C(C)C(=CC(=O)C1(CC(CC1(C)C)O)C)O)C=CC=C(C)C=C=C2C(CC(CC2(C)O)OC(=O)C)(C)C
OpenEye OEToolkits 2.0.7	C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C(=C\C(=O)[C@@]1(C[C@H](CC1(C)C)O)C)\O)/C=C/C=C(\C)/C=C=C2[C@@](C[C@@H](CC2(C)C)OC(=O)C)(C)O
CACTVS 3.385	CC(=O)O[CH]1CC(C)(C)[C](=[C]=[CH]C(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(O)=CC(=O)[C]2(C)C[CH](O)CC2(C)C)[C](C)(O)C1

Name:

[(1~{R},5~{S})-3,3,5-trimethyl-5-oxidanyl-4-[(3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{Z})-3,7,12,16-tetramethyl-17-oxidanyl-19-oxidanylidene-19-[(1~{R},4~{S})-1,2,2-trimethyl-4-oxidanyl-cyclopentyl]nonadeca-1,3,5,7,9,11,13,15,17-nonaenylidene]cyclohexyl] ethanoate

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).